Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022166
Preview
| Coordinates | 2022166.cif |
|---|---|
| Structure factors | 2022166.hkl |
| Original IUCr paper | HTML |
| Chemical name | 17-Ethyl-1-hydroxymethyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione |
|---|---|
| Formula | C21 H19 N O3 |
| Calculated formula | C21 H19 N O3 |
| SMILES | O=C1N(C(=O)[C@H]2C3(c4ccccc4C(c4ccccc34)[C@@H]12)CO)CC.O=C1N(C(=O)[C@@H]2C3(c4ccccc4C(c4ccccc34)[C@H]12)CO)CC |
| Title of publication | Crystal and geometry-optimized structure of an anthracene-based Diels‒Alder adduct |
| Authors of publication | Hillman, Zachary E.; Tanski, Joseph M.; Roberts, Andrea |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| a | 12.211 ± 0.0013 Å |
| b | 8.1447 ± 0.0009 Å |
| c | 17.6634 ± 0.0019 Å |
| α | 90° |
| β | 109.43 ± 0.002° |
| γ | 90° |
| Cell volume | 1656.7 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253509 (current) | 2020-06-27 | cif/ hkl/ Adding structures of 2022166 via cif-deposit CGI script. |
2022166.cif 2022166.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.